General Information of the Compound
| Compound ID |
CP0914019
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| Compound Name |
(S)-3-Phenyl-N'1-(2-pyridin-4-yl-5,6,7,8,9,10-hexahydro-11-thia-1,3-diaza-cycloocta[a]inden-4-yl)-propane-1,2-diamine
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| Structure |
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| Formula |
C26H29N5S
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| Molecular Weight |
443.62
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| Canonical SMILES |
N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCCCC3)Cc1ccccc1
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| InChI |
InChI=1S/C26H29N5S/c27-20(16-18-8-4-3-5-9-18)17-29-25-23-21-10-6-1-2-7-11-22(21)32-26(23)31-24(30-25)19-12-14-28-15-13-19/h3-5,8-9,12-15,20H,1-2,6-7,10-11,16-17,27H2,(H,29,30,31)/t20-/m0/s1
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| InChIKey |
WKBDPCGSHCGNNI-FQEVSTJZSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound